1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol

C25H36FNO — CID 22004988

IUPAC1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol
SMILESCCCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H36FNO/c1-7-8-9-10-11-21-23(19-12-14-20(26)15-13-19)22(18(6)28)25(17(4)5)27-24(21)16(2)3/h12-18,28H,7-11H2,1-6H3
InChIKeyKDJSMIISTUVOAO-UHFFFAOYSA-N
MW385.57 g/mol
LogP7.31
Rot. Bonds9

About 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol

1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol (PubChem CID 22004988) has the molecular formula C25H36FNO and a molecular weight of 385.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol
PubChem CID22004988
Molecular FormulaC25H36FNO
Molecular Weight385.57 g/mol
Exact Mass385.28
IUPAC Name1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol
SMILESCCCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H36FNO/c1-7-8-9-10-11-21-23(19-12-14-20(26)15-13-19)22(18(6)28)25(17(4)5)27-24(21)16(2)3/h12-18,28H,7-11H2,1-6H3
InChIKeyKDJSMIISTUVOAO-UHFFFAOYSA-N
XLogP7.31
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol (CID 22004988) is 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol is CCCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol?
The InChIKey is KDJSMIISTUVOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO/c1-7-8-9-10-11-21-23(19-12-14-20(26)15-13-19)22(18(6)28)25(17(4)5)27-24(21)16(2)3/h12-18,28H,7-11H2,1-6H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol?
1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol has a molecular weight of 385.57 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-hexyl-2,6-di(propan-2-yl)-3-pyridinyl]ethanol is sourced from PubChem (CID 22004988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).